相关论文: Compositional Flows for 3D Molecule and Synthesis …

Inverse design aims to find design parameters $x$ achieving target performance $y^*$. Generative approaches learn bidirectional mappings between designs and labels, enabling diverse solution sampling. However, standard conditional flow…

Deep generative models and neural operators have demonstrated significant potential for 3D aerodynamic inference. However, they often face inherent challenges in maintaining physical consistency and preserving high-frequency features,…

Statistical generative models for molecular graphs attract attention from many researchers from the fields of bio- and chemo-informatics. Among these models, invertible flow-based approaches are not fully explored yet. In this paper, we…

Deep learning models have emerged as a powerful tool for various medical applications. However, their success depends on large, high-quality datasets that are challenging to obtain due to privacy concerns and costly annotation. Generative…

Drug discovery is a complex, resource-intensive process requiring significant time and cost to bring new medicines to patients. Many generative models aim to accelerate drug discovery, but few produce synthetically accessible molecules.…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

Flow matching has emerged as a promising framework for training generative models, demonstrating impressive empirical performance while offering relative ease of training compared to diffusion-based models. However, this method still…

Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…

Diffusion- and flow-based models have emerged as state-of-the-art generative modeling approaches, but they require many sampling steps. Consistency models can distill these models into efficient one-step generators; however, unlike flow-…

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this…

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly…

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

Information flow guided synthesis is a compositional approach to the automated construction of distributed systems where the assumptions between the components are captured as information-flow requirements. Information-flow requirements are…

Recent breakthroughs in 3D generation have enabled the synthesis of high-fidelity individual assets. However, generating 3D compositional objects from single images--particularly under occlusions--remains challenging. Existing methods often…

Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Generative models have gained many researchers' attention in the last years resulting in models such as StyleGAN for human face generation or PointFlow for the 3D point cloud generation. However, by default, we cannot control its sampling…

Generative modelling of entire CT volumes conditioned on clinical reports has the potential to accelerate research through data augmentation, privacy-preserving synthesis and reducing regulator-constraints on patient data while preserving…

We introduce MusicFlow, a cascaded text-to-music generation model based on flow matching. Based on self-supervised representations to bridge between text descriptions and music audios, we construct two flow matching networks to model the…

We propose Functional Flow Matching (FFM), a function-space generative model that generalizes the recently-introduced Flow Matching model to operate in infinite-dimensional spaces. Our approach works by first defining a path of probability…